6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 786871
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: n12c(=O)c(C(=O)N3CCC4([C@@H](C[C@@H]4OC)O)CC3)c[nH]c1ncn2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c[nH]c2n(c1=O)ncn2)O
• InChI: InChI=1S/C15H19N5O4/c1-24-11-6-10(21)15(11)2-4-19(5-3-15)12(22)9-7-16-14-17-8-18-20(14)13(9)23/h7-8,10-11,21H,2-6H2,1H3,(H,16,17,18)/t10-,11+/m1/s1
• InChIKey: IZEKMTPFXGKXSS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944838
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2313737
• LogD (pH = 7.4): -1.2325312
• Log P: -1.231356
• Molar Refractivity: 85.614 cm^3
• Polarizability: 31.642447 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.77
• LOG S: -1.43
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2